3-isocyano-4-[[4-(methylsulfonimidoyl)phenyl]methoxy]benzaldehyde

C16H14N2O3S — CID 176590123

IUPAC3-isocyano-4-[[4-(methylsulfonimidoyl)phenyl]methoxy]benzaldehyde
SMILES[H]N=S(C)(=O)c1ccc(COc2ccc(C=O)cc2[N+]#[C-])cc1
InChIInChI=1S/C16H14N2O3S/c1-18-15-9-13(10-19)5-8-16(15)21-11-12-3-6-14(7-4-12)22(2,17)20/h3-10,17H,11H2,2H3
InChIKeyGPHJURWFCFSAIT-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.66
Rot. Bonds5

About 3-isocyano-4-[[4-(methylsulfonimidoyl)phenyl]methoxy]benzaldehyde

3-isocyano-4-[[4-(methylsulfonimidoyl)phenyl]methoxy]benzaldehyde (PubChem CID 176590123) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 3-isocyano-4-[[4-(methylsulfonimidoyl)phenyl]methoxy]benzaldehyde.

Molecular Properties

Compound Name3-isocyano-4-[[4-(methylsulfonimidoyl)phenyl]methoxy]benzaldehyde
PubChem CID176590123
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name3-isocyano-4-[[4-(methylsulfonimidoyl)phenyl]methoxy]benzaldehyde
SMILES[H]N=S(C)(=O)c1ccc(COc2ccc(C=O)cc2[N+]#[C-])cc1
InChIInChI=1S/C16H14N2O3S/c1-18-15-9-13(10-19)5-8-16(15)21-11-12-3-6-14(7-4-12)22(2,17)20/h3-10,17H,11H2,2H3
InChIKeyGPHJURWFCFSAIT-UHFFFAOYSA-N
XLogP3.66
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

[4-[[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methylsulfonylphenoxy]methyl]phenyl]-imino-methyl-oxo-λ6-sulfane
CID 168802508
N-(5-formyl-2-phenylmethoxyphenyl)methanesulfonamide
CID 82096959
3-iodo-4-[(4-iodophenyl)methoxy]benzaldehyde
CID 21211244
3-chloro-4-[(4-chlorophenyl)methoxy]benzaldehyde
CID 818787
4-[[4-(hydroxymethyl)phenyl]methoxy]-3-methoxybenzaldehyde
CID 115969367
3-[(4-chlorophenyl)methoxy]-4-methoxybenzaldehyde
CID 876941
3,4-bis[(4-nitrophenyl)methoxy]benzaldehyde
CID 50885590
3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191
4-[(2-ethoxy-4-formylphenoxy)methyl]benzoate
CID 4745695
4-[(3,4-dichlorophenyl)methoxy]-3-methylbenzaldehyde
CID 23073341
3-ethoxy-4-[(4-iodophenyl)methoxy]benzaldehyde
CID 43826418
4-(methoxymethoxy)-3-[(4-methylsulfonylphenyl)methyl]benzaldehyde
CID 86235358

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-4-[[4-(methylsulfonimidoyl)phenyl]methoxy]benzaldehyde?
The IUPAC name of 3-isocyano-4-[[4-(methylsulfonimidoyl)phenyl]methoxy]benzaldehyde (CID 176590123) is 3-isocyano-4-[[4-(methylsulfonimidoyl)phenyl]methoxy]benzaldehyde.
What is the SMILES notation for 3-isocyano-4-[[4-(methylsulfonimidoyl)phenyl]methoxy]benzaldehyde?
The canonical SMILES for 3-isocyano-4-[[4-(methylsulfonimidoyl)phenyl]methoxy]benzaldehyde is [H]N=S(C)(=O)c1ccc(COc2ccc(C=O)cc2[N+]#[C-])cc1.
What is the InChIKey of 3-isocyano-4-[[4-(methylsulfonimidoyl)phenyl]methoxy]benzaldehyde?
The InChIKey is GPHJURWFCFSAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-18-15-9-13(10-19)5-8-16(15)21-11-12-3-6-14(7-4-12)22(2,17)20/h3-10,17H,11H2,2H3.
What are the key properties of 3-isocyano-4-[[4-(methylsulfonimidoyl)phenyl]methoxy]benzaldehyde?
3-isocyano-4-[[4-(methylsulfonimidoyl)phenyl]methoxy]benzaldehyde has a molecular weight of 314.37 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-4-[[4-(methylsulfonimidoyl)phenyl]methoxy]benzaldehyde is sourced from PubChem (CID 176590123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).